2-iodo-N-[2,2,2-trichloro-1-[(2,6-diethylphenyl)carbamothioylamino]ethyl]benzamide

C20H21Cl3IN3OS — CID 18839236

About 2-iodo-N-[2,2,2-trichloro-1-[(2,6-diethylphenyl)carbamothioylamino]ethyl]benzamide

2-iodo-N-[2,2,2-trichloro-1-[(2,6-diethylphenyl)carbamothioylamino]ethyl]benzamide (PubChem CID 18839236) has the molecular formula C20H21Cl3IN3OS and a molecular weight of 584.74 g/mol. Its IUPAC name is 2-iodo-N-[2,2,2-trichloro-1-[(2,6-diethylphenyl)carbamothioylamino]ethyl]benzamide.

Molecular Properties

• Compound Name: 2-iodo-N-[2,2,2-trichloro-1-[(2,6-diethylphenyl)carbamothioylamino]ethyl]benzamide
• PubChem CID: 18839236
• Molecular Formula: C20H21Cl3IN3OS
• Molecular Weight: 584.74 g/mol
• Exact Mass: 582.95
• IUPAC Name: 2-iodo-N-[2,2,2-trichloro-1-[(2,6-diethylphenyl)carbamothioylamino]ethyl]benzamide
• SMILES: CCc1cccc(CC)c1NC(=S)NC(NC(=O)c1ccccc1I)C(Cl)(Cl)Cl
• InChI: InChI=1S/C20H21Cl3IN3OS/c1-3-12-8-7-9-13(4-2)16(12)25-19(29)27-18(20(21,22)23)26-17(28)14-10-5-6-11-15(14)24/h5-11,18H,3-4H2,1-2H3,(H,26,28)(H2,25,27,29)
• InChIKey: IXXATQUFDIRWFI-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 53.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.74
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-[2,2,2-trichloro-1-[(2,6-diethylphenyl)carbamothioylamino]ethyl]benzamide?

The IUPAC name of 2-iodo-N-[2,2,2-trichloro-1-[(2,6-diethylphenyl)carbamothioylamino]ethyl]benzamide (CID 18839236) is 2-iodo-N-[2,2,2-trichloro-1-[(2,6-diethylphenyl)carbamothioylamino]ethyl]benzamide.

What is the SMILES notation for 2-iodo-N-[2,2,2-trichloro-1-[(2,6-diethylphenyl)carbamothioylamino]ethyl]benzamide?

The canonical SMILES for 2-iodo-N-[2,2,2-trichloro-1-[(2,6-diethylphenyl)carbamothioylamino]ethyl]benzamide is CCc1cccc(CC)c1NC(=S)NC(NC(=O)c1ccccc1I)C(Cl)(Cl)Cl.

What is the InChIKey of 2-iodo-N-[2,2,2-trichloro-1-[(2,6-diethylphenyl)carbamothioylamino]ethyl]benzamide?

The InChIKey is IXXATQUFDIRWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl3IN3OS/c1-3-12-8-7-9-13(4-2)16(12)25-19(29)27-18(20(21,22)23)26-17(28)14-10-5-6-11-15(14)24/h5-11,18H,3-4H2,1-2H3,(H,26,28)(H2,25,27,29).

What are the key properties of 2-iodo-N-[2,2,2-trichloro-1-[(2,6-diethylphenyl)carbamothioylamino]ethyl]benzamide?

2-iodo-N-[2,2,2-trichloro-1-[(2,6-diethylphenyl)carbamothioylamino]ethyl]benzamide has a molecular weight of 584.74 g/mol, XLogP of 5.83, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-iodo-N-[2,2,2-trichloro-1-[(2,6-diethylphenyl)carbamothioylamino]ethyl]benzamide is sourced from PubChem (CID 18839236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).